but-2-enedioic acid;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-8-pyrimidin-5-ylimidazo[4,5-c]quinolin-2-one

C30H26F3N7O5 — CID 66870065

IUPACbut-2-enedioic acid;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-8-pyrimidin-5-ylimidazo[4,5-c]quinolin-2-one
SMILESCn1c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c3cc(-c4cncnc4)ccc3ncc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C26H22F3N7O.C4H4O4/c1-34-23-14-33-21-4-2-16(17-12-31-15-32-13-17)10-19(21)24(23)36(25(34)37)18-3-5-22(20(11-18)26(27,28)29)35-8-6-30-7-9-35;5-3(6)1-2-4(7)8/h2-5,10-15,30H,6-9H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyCWCFXLNUJIACLJ-UHFFFAOYSA-N
MW621.58 g/mol
LogP3.47
Rot. Bonds5

About but-2-enedioic acid;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-8-pyrimidin-5-ylimidazo[4,5-c]quinolin-2-one

but-2-enedioic acid;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-8-pyrimidin-5-ylimidazo[4,5-c]quinolin-2-one (PubChem CID 66870065) has the molecular formula C30H26F3N7O5 and a molecular weight of 621.58 g/mol. Its IUPAC name is but-2-enedioic acid;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-8-pyrimidin-5-ylimidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Namebut-2-enedioic acid;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-8-pyrimidin-5-ylimidazo[4,5-c]quinolin-2-one
PubChem CID66870065
Molecular FormulaC30H26F3N7O5
Molecular Weight621.58 g/mol
Exact Mass621.19
IUPAC Namebut-2-enedioic acid;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-8-pyrimidin-5-ylimidazo[4,5-c]quinolin-2-one
SMILESCn1c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c3cc(-c4cncnc4)ccc3ncc21.O=C(O)C=CC(=O)O
InChIInChI=1S/C26H22F3N7O.C4H4O4/c1-34-23-14-33-21-4-2-16(17-12-31-15-32-13-17)10-19(21)24(23)36(25(34)37)18-3-5-22(20(11-18)26(27,28)29)35-8-6-30-7-9-35;5-3(6)1-2-4(7)8/h2-5,10-15,30H,6-9H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyCWCFXLNUJIACLJ-UHFFFAOYSA-N
XLogP3.47
TPSA155.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.58
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-8-pyrimidin-5-ylimidazo[4,5-c]quinolin-2-one?
The IUPAC name of but-2-enedioic acid;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-8-pyrimidin-5-ylimidazo[4,5-c]quinolin-2-one (CID 66870065) is but-2-enedioic acid;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-8-pyrimidin-5-ylimidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for but-2-enedioic acid;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-8-pyrimidin-5-ylimidazo[4,5-c]quinolin-2-one?
The canonical SMILES for but-2-enedioic acid;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-8-pyrimidin-5-ylimidazo[4,5-c]quinolin-2-one is Cn1c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c3cc(-c4cncnc4)ccc3ncc21.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-8-pyrimidin-5-ylimidazo[4,5-c]quinolin-2-one?
The InChIKey is CWCFXLNUJIACLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O.C4H4O4/c1-34-23-14-33-21-4-2-16(17-12-31-15-32-13-17)10-19(21)24(23)36(25(34)37)18-3-5-22(20(11-18)26(27,28)29)35-8-6-30-7-9-35;5-3(6)1-2-4(7)8/h2-5,10-15,30H,6-9H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-8-pyrimidin-5-ylimidazo[4,5-c]quinolin-2-one?
but-2-enedioic acid;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-8-pyrimidin-5-ylimidazo[4,5-c]quinolin-2-one has a molecular weight of 621.58 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-8-pyrimidin-5-ylimidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 66870065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).